3-[6-[1-[[(3Z,5Z)-5,7-diamino-4-[(Z)-prop-1-enyl]-7-(3,3,3-trifluoroprop-1-en-2-ylimino)hepta-1,3,5-trien-3-yl]amino]ethenyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide

C30H32F4N6O — CID 136613657

IUPAC3-[6-[1-[[(3Z,5Z)-5,7-diamino-4-[(Z)-prop-1-enyl]-7-(3,3,3-trifluoroprop-1-en-2-ylimino)hepta-1,3,5-trien-3-yl]amino]ethenyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide
SMILESC=C/C(NC(=C)c1cccc(-c2cc(C(=O)NC(C)C)ccc2F)n1)=C(\C=C/C)C(/N)=C/C(N)=N/C(=C)C(F)(F)F
InChIInChI=1S/C30H32F4N6O/c1-7-10-21(24(35)16-28(36)39-19(6)30(32,33)34)25(8-2)38-18(5)26-11-9-12-27(40-26)22-15-20(13-14-23(22)31)29(41)37-17(3)4/h7-17,38H,2,5-6,35H2,1,3-4H3,(H2,36,39)(H,37,41)/b10-7-,24-16-,25-21-
InChIKeyCXBZCUKGTPEISY-FWWFHWIKSA-N
MW568.62 g/mol
LogP5.88
Rot. Bonds11

About 3-[6-[1-[[(3Z,5Z)-5,7-diamino-4-[(Z)-prop-1-enyl]-7-(3,3,3-trifluoroprop-1-en-2-ylimino)hepta-1,3,5-trien-3-yl]amino]ethenyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide

3-[6-[1-[[(3Z,5Z)-5,7-diamino-4-[(Z)-prop-1-enyl]-7-(3,3,3-trifluoroprop-1-en-2-ylimino)hepta-1,3,5-trien-3-yl]amino]ethenyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide (PubChem CID 136613657) has the molecular formula C30H32F4N6O and a molecular weight of 568.62 g/mol. Its IUPAC name is 3-[6-[1-[[(3Z,5Z)-5,7-diamino-4-[(Z)-prop-1-enyl]-7-(3,3,3-trifluoroprop-1-en-2-ylimino)hepta-1,3,5-trien-3-yl]amino]ethenyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[6-[1-[[(3Z,5Z)-5,7-diamino-4-[(Z)-prop-1-enyl]-7-(3,3,3-trifluoroprop-1-en-2-ylimino)hepta-1,3,5-trien-3-yl]amino]ethenyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide
PubChem CID136613657
Molecular FormulaC30H32F4N6O
Molecular Weight568.62 g/mol
Exact Mass568.26
IUPAC Name3-[6-[1-[[(3Z,5Z)-5,7-diamino-4-[(Z)-prop-1-enyl]-7-(3,3,3-trifluoroprop-1-en-2-ylimino)hepta-1,3,5-trien-3-yl]amino]ethenyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide
SMILESC=C/C(NC(=C)c1cccc(-c2cc(C(=O)NC(C)C)ccc2F)n1)=C(\C=C/C)C(/N)=C/C(N)=N/C(=C)C(F)(F)F
InChIInChI=1S/C30H32F4N6O/c1-7-10-21(24(35)16-28(36)39-19(6)30(32,33)34)25(8-2)38-18(5)26-11-9-12-27(40-26)22-15-20(13-14-23(22)31)29(41)37-17(3)4/h7-17,38H,2,5-6,35H2,1,3-4H3,(H2,36,39)(H,37,41)/b10-7-,24-16-,25-21-
InChIKeyCXBZCUKGTPEISY-FWWFHWIKSA-N
XLogP5.88
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[[(3Z,5Z)-5,7-diamino-4-[(Z)-prop-1-enyl]-7-(3,3,3-trifluoroprop-1-en-2-ylimino)hepta-1,3,5-trien-3-yl]amino]ethenyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of 3-[6-[1-[[(3Z,5Z)-5,7-diamino-4-[(Z)-prop-1-enyl]-7-(3,3,3-trifluoroprop-1-en-2-ylimino)hepta-1,3,5-trien-3-yl]amino]ethenyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide (CID 136613657) is 3-[6-[1-[[(3Z,5Z)-5,7-diamino-4-[(Z)-prop-1-enyl]-7-(3,3,3-trifluoroprop-1-en-2-ylimino)hepta-1,3,5-trien-3-yl]amino]ethenyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[6-[1-[[(3Z,5Z)-5,7-diamino-4-[(Z)-prop-1-enyl]-7-(3,3,3-trifluoroprop-1-en-2-ylimino)hepta-1,3,5-trien-3-yl]amino]ethenyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[6-[1-[[(3Z,5Z)-5,7-diamino-4-[(Z)-prop-1-enyl]-7-(3,3,3-trifluoroprop-1-en-2-ylimino)hepta-1,3,5-trien-3-yl]amino]ethenyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide is C=C/C(NC(=C)c1cccc(-c2cc(C(=O)NC(C)C)ccc2F)n1)=C(\C=C/C)C(/N)=C/C(N)=N/C(=C)C(F)(F)F.
What is the InChIKey of 3-[6-[1-[[(3Z,5Z)-5,7-diamino-4-[(Z)-prop-1-enyl]-7-(3,3,3-trifluoroprop-1-en-2-ylimino)hepta-1,3,5-trien-3-yl]amino]ethenyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide?
The InChIKey is CXBZCUKGTPEISY-FWWFHWIKSA-N. The full InChI is InChI=1S/C30H32F4N6O/c1-7-10-21(24(35)16-28(36)39-19(6)30(32,33)34)25(8-2)38-18(5)26-11-9-12-27(40-26)22-15-20(13-14-23(22)31)29(41)37-17(3)4/h7-17,38H,2,5-6,35H2,1,3-4H3,(H2,36,39)(H,37,41)/b10-7-,24-16-,25-21-.
What are the key properties of 3-[6-[1-[[(3Z,5Z)-5,7-diamino-4-[(Z)-prop-1-enyl]-7-(3,3,3-trifluoroprop-1-en-2-ylimino)hepta-1,3,5-trien-3-yl]amino]ethenyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide?
3-[6-[1-[[(3Z,5Z)-5,7-diamino-4-[(Z)-prop-1-enyl]-7-(3,3,3-trifluoroprop-1-en-2-ylimino)hepta-1,3,5-trien-3-yl]amino]ethenyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide has a molecular weight of 568.62 g/mol, XLogP of 5.88, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[[(3Z,5Z)-5,7-diamino-4-[(Z)-prop-1-enyl]-7-(3,3,3-trifluoroprop-1-en-2-ylimino)hepta-1,3,5-trien-3-yl]amino]ethenyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 136613657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).